2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

C20H17F2N5O4 — CID 130391570

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cc2[nH]c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)nc2nc1NCc1c(F)cccc1F
InChIInChI=1S/C20H17F2N5O4/c21-11-2-1-3-12(22)10(11)6-24-18-9(5-23)4-13-19(26-18)27-20(25-13)31-15-8-30-16-14(28)7-29-17(15)16/h1-4,14-17,28H,6-8H2,(H2,24,25,26,27)/t14-,15-,16-,17-/m1/s1
InChIKeyRBRSMBNZHUZBBD-QBPKDAKJSA-N
MW429.38 g/mol
LogP1.63
Rot. Bonds5

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 130391570) has the molecular formula C20H17F2N5O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID130391570
Molecular FormulaC20H17F2N5O4
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cc2[nH]c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)nc2nc1NCc1c(F)cccc1F
InChIInChI=1S/C20H17F2N5O4/c21-11-2-1-3-12(22)10(11)6-24-18-9(5-23)4-13-19(26-18)27-20(25-13)31-15-8-30-16-14(28)7-29-17(15)16/h1-4,14-17,28H,6-8H2,(H2,24,25,26,27)/t14-,15-,16-,17-/m1/s1
InChIKeyRBRSMBNZHUZBBD-QBPKDAKJSA-N
XLogP1.63
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid
CID 145072500
2-[[(3R,6R,6aR)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-N-[(2,6-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-5-amine
CID 145072530
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(2,6-difluoro-4-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391252
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(2,6-difluoro-3-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391290
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391301
(3R,3aR,6R)-6-[[6-chloro-5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145072573
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(pyridin-2-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391598
N-[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorobenzamide
CID 145072597
1-[2-[4-[[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]methyl]-3,5-difluorophenoxy]ethyl]pyrrolidin-2-one
CID 130391690
(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145072508
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641
N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]benzamide
CID 130391381

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 130391570) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is N#Cc1cc2[nH]c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)nc2nc1NCc1c(F)cccc1F.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is RBRSMBNZHUZBBD-QBPKDAKJSA-N. The full InChI is InChI=1S/C20H17F2N5O4/c21-11-2-1-3-12(22)10(11)6-24-18-9(5-23)4-13-19(26-18)27-20(25-13)31-15-8-30-16-14(28)7-29-17(15)16/h1-4,14-17,28H,6-8H2,(H2,24,25,26,27)/t14-,15-,16-,17-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 429.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 130391570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).